ethoxisulfuron_CONF1328_water

Title:	ethoxisulfuron_CONF1328_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427634
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1328_water
S	2.004855	1.852837	-0.423412
O	2.731670	0.434224	-0.188227
O	0.897766	-1.479151	-0.160126
O	2.318501	2.585548	0.773175
O	2.344421	2.354308	-1.726234
O	-1.510115	1.426748	3.582191
O	-5.011349	-0.969967	1.700900
O	0.031634	0.787861	-2.469177
N	0.396796	1.531800	-0.334728
N	-1.594481	0.508865	-0.934353
N	-1.525585	0.980675	1.339911
N	-3.306604	-0.225702	0.372318
C	2.744151	-0.520063	-1.206800
C	1.795838	-1.545534	-1.155813
C	3.715736	-0.465308	-2.183685
C	1.843606	-2.523211	-2.144714
C	3.754991	-1.449932	-3.160884
C	2.815127	-2.467507	-3.135669
C	-0.019855	-2.554089	0.037679
C	-0.345756	0.925705	-1.329049
C	-2.156991	0.419028	0.323083
C	0.622900	-3.768432	0.669664
C	-2.101461	0.880497	2.534983
C	-3.866846	-0.323089	1.571107
C	-3.304185	0.222507	2.719124
C	-0.267266	2.103095	3.399631
C	-5.600517	-1.576512	0.552216
H	4.445580	0.333070	-2.173642
H	1.129749	-3.334691	-2.161079
H	4.513300	-1.418219	-3.930315
H	2.832435	-3.239753	-3.892808
H	-0.526602	-2.804610	-0.897935
H	-0.774950	-2.151905	0.711435
H	-0.029335	1.517968	0.610459
H	-2.132271	0.074717	-1.673581
H	1.083290	-3.513909	1.624127
H	-0.147693	-4.515754	0.859356
H	1.379759	-4.230482	0.036150
H	-3.772419	0.137697	3.688553
H	0.005564	2.485977	4.378689
H	0.513132	1.421342	3.060539
H	-0.362020	2.939637	2.707484
H	-5.864252	-0.837416	-0.203222
H	-4.943745	-2.325782	0.111847
H	-6.504850	-2.060480	0.909846

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N9	1.642189
S1	O2	1.611222
S1	O4	1.437727
S1	O5	1.436706
O2	C13	1.395819
O3	C19	1.427111
O3	C14	1.342510
O6	C26	1.426691
O6	C23	1.320880
O7	C27	1.426356
O7	C24	1.321054
O8	C20	1.208849
N9	C20	1.381090
N9	H34	1.036898
N10	C21	1.380447
N10	C20	1.374356
N10	H35	1.012008
N11	C23	1.330363
N11	C21	1.322142
N12	C24	1.326820
N12	C21	1.318981
C13	C14	1.397672
C13	C15	1.378869
C14	C16	1.391423
C15	C17	1.387784
C15	H28	1.081749
C16	C18	1.388866
C16	H29	1.080907
C17	C18	1.385438
C17	H30	1.080769
C18	H31	1.081630
C19	C22	1.512339
C19	H32	1.093127
C19	H33	1.088975
C22	H37	1.090086
C22	H36	1.089835
C22	H38	1.089801
C23	C25	1.383258
C24	C25	1.390038
C25	H39	1.079921
C26	H41	1.090317
C26	H42	1.089885
C26	H40	1.086089
C27	H44	1.089348
C27	H43	1.089268
C27	H45	1.086252

Solvation input


CPCM Dielectric	-0.04715222Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1726.38887123	Eh
Nuclear Repulsion	2945.09778610	Eh
Electronic Energy	-4671.48665732	Eh
One Electron Energy	-8222.70370152	Eh
Two Electron Energy	3551.21704420	Eh
Potential Energy	-3446.48138653	Eh
Kinetic Energy	1720.09251530	Eh
Virial Ratio	2.00366048
Dispersion correction	-0.026589936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.43967	5.54803	-2.89165
y	-20.46289	17.43223	-3.03066
z	3.97557	-2.76834	1.20723
μ [Debye]			11.08058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38887123	Eh
Final Single Point Energy	-1726.41546116
CPCM Dielectric	-0.04715222	Eh
Nuclear Repulsion	2945.0977861	Eh
Dispersion correction	-0.026589936	Eh

Report data

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